(2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine

C18H31F4NO2 — CID 164604630

IUPAC(2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine
SMILESCC(O[C@H](C)[C@H](N)COC1CCC(F)(F)CC1)C1CCC(F)(F)CC1
InChIInChI=1S/C18H31F4NO2/c1-12(14-3-7-17(19,20)8-4-14)25-13(2)16(23)11-24-15-5-9-18(21,22)10-6-15/h12-16H,3-11,23H2,1-2H3/t12?,13-,16-/m1/s1
InChIKeyLMITXAPAVGHJCS-LLQOJDTPSA-N
MW369.44 g/mol
LogP4.53
Rot. Bonds7

About (2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine

(2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine (PubChem CID 164604630) has the molecular formula C18H31F4NO2 and a molecular weight of 369.44 g/mol. Its IUPAC name is (2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine.

Molecular Properties

Compound Name(2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine
PubChem CID164604630
Molecular FormulaC18H31F4NO2
Molecular Weight369.44 g/mol
Exact Mass369.23
IUPAC Name(2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine
SMILESCC(O[C@H](C)[C@H](N)COC1CCC(F)(F)CC1)C1CCC(F)(F)CC1
InChIInChI=1S/C18H31F4NO2/c1-12(14-3-7-17(19,20)8-4-14)25-13(2)16(23)11-24-15-5-9-18(21,22)10-6-15/h12-16H,3-11,23H2,1-2H3/t12?,13-,16-/m1/s1
InChIKeyLMITXAPAVGHJCS-LLQOJDTPSA-N
XLogP4.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine?
The IUPAC name of (2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine (CID 164604630) is (2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine.
What is the SMILES notation for (2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine?
The canonical SMILES for (2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine is CC(O[C@H](C)[C@H](N)COC1CCC(F)(F)CC1)C1CCC(F)(F)CC1.
What is the InChIKey of (2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine?
The InChIKey is LMITXAPAVGHJCS-LLQOJDTPSA-N. The full InChI is InChI=1S/C18H31F4NO2/c1-12(14-3-7-17(19,20)8-4-14)25-13(2)16(23)11-24-15-5-9-18(21,22)10-6-15/h12-16H,3-11,23H2,1-2H3/t12?,13-,16-/m1/s1.
What are the key properties of (2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine?
(2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine has a molecular weight of 369.44 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-(4,4-difluorocyclohexyl)oxybutan-2-amine is sourced from PubChem (CID 164604630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).